Molecule card · MolClass #47404
24818975
24818975: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24818975Mitochondrial Fusion · compound_name
- MolClass ID
- 47404
- InChIKey
- XGVMRVWLJDPJIB-LFIBNONCSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)C(=CN(C)C)n2nc(C)cc2(C)
- Standard InChI
- InChI=1S/C17H21N3O2/c1-12-10-13(2)20(18-12)16(11-19(3)4)17(21)14-6-8-15(22-5)9-7-14/h6-11H,1-5H3/b16-11+
- Stored Murcko scaffold
- n1cccn1[CH][CH]c2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 24818929#45811
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.227
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 24818975